Jump to
S1C2
Energy calculated at mPW1PW91/6-31G
| hartrees |
Energy at 0K | -151.827424 |
Energy at 298.15K | |
HF Energy | -151.827424 |
Nuclear repulsion energy | 51.872518 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at mPW1PW91/6-31G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σ |
3537 |
3348 |
98.25 |
48.98 |
0.21 |
0.34 |
2 |
Σ |
2061 |
1951 |
96.71 |
0.37 |
0.74 |
0.85 |
3 |
Σ |
1272 |
1204 |
29.22 |
31.42 |
0.27 |
0.42 |
4 |
Π |
514 |
487 |
1.86 |
1.13 |
0.75 |
0.86 |
4 |
Π |
493 |
467 |
35.65 |
1.22 |
0.75 |
0.86 |
5 |
Π |
469 |
444 |
1.22 |
0.45 |
0.75 |
0.86 |
5 |
Π |
164 |
155 |
164.30 |
6.44 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4254.7 cm
-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 4027.5 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Geometric Data calculated at mPW1PW91/6-31G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.008 |
C2 |
0.000 |
0.000 |
-1.251 |
O3 |
0.000 |
0.000 |
1.222 |
H4 |
0.000 |
0.000 |
-2.314 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
C1 | | 1.2592 | 1.2142 | 2.3213 |
C2 | 1.2592 | | 2.4734 | 1.0621 | O3 | 1.2142 | 2.4734 | | 3.5355 | H4 | 2.3213 | 1.0621 | 3.5355 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H4 |
180.000 |
|
C2 |
C1 |
O3 |
180.000 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.120 |
|
|
|
2 |
C |
-0.059 |
|
|
|
3 |
O |
-0.344 |
|
|
|
4 |
H |
0.283 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-2.471 |
2.471 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.533 |
0.000 |
0.000 |
y |
0.000 |
-15.913 |
0.000 |
z |
0.000 |
0.000 |
-15.082 |
|
Traceless |
| x | y | z |
x |
-2.036 |
0.000 |
0.000 |
y |
0.000 |
0.395 |
0.000 |
z |
0.000 |
0.000 |
1.641 |
|
Polar |
3z2-r2 | 3.282 |
x2-y2 | -1.620 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.177 |
0.000 |
0.000 |
y |
0.000 |
1.241 |
0.000 |
z |
0.000 |
0.000 |
5.508 |
<r2> (average value of r
2) Å
2
<r2> |
36.798 |
(<r2>)1/2 |
6.066 |
Jump to
S1C1
Energy calculated at mPW1PW91/6-31G
| hartrees |
Energy at 0K | -151.827424 |
Energy at 298.15K | |
HF Energy | -151.827424 |
Nuclear repulsion energy | 51.872411 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at mPW1PW91/6-31G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3537 |
3348 |
98.20 |
48.97 |
0.21 |
0.35 |
2 |
A' |
2061 |
1951 |
96.34 |
0.36 |
0.74 |
0.85 |
3 |
A' |
1272 |
1204 |
29.26 |
31.42 |
0.27 |
0.42 |
4 |
A' |
514 |
487 |
1.94 |
8.07 |
0.38 |
0.55 |
5 |
A' |
167 |
158 |
164.16 |
155.37 |
0.35 |
0.52 |
6 |
A" |
491 |
465 |
25.13 |
25.92 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4020.4 cm
-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 3805.7 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Geometric Data calculated at mPW1PW91/6-31G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.008 |
0.000 |
C2 |
-0.033 |
-1.251 |
0.000 |
O3 |
0.032 |
1.222 |
0.000 |
H4 |
-0.059 |
-2.313 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
C1 | | 1.2591 | 1.2143 | 2.3212 |
C2 | 1.2591 | | 2.4734 | 1.0621 | O3 | 1.2143 | 2.4734 | | 3.5355 | H4 | 2.3212 | 1.0621 | 3.5355 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H4 |
179.935 |
|
C2 |
C1 |
O3 |
179.982 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.120 |
|
|
|
2 |
C |
-0.059 |
|
|
|
3 |
O |
-0.344 |
|
|
|
4 |
H |
0.283 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.062 |
-2.470 |
0.000 |
2.471 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.531 |
0.058 |
0.000 |
y |
0.058 |
-15.082 |
0.000 |
z |
0.000 |
0.000 |
-15.912 |
|
Traceless |
| x | y | z |
x |
-2.034 |
0.058 |
0.000 |
y |
0.058 |
1.639 |
0.000 |
z |
0.000 |
0.000 |
0.394 |
|
Polar |
3z2-r2 | 0.789 |
x2-y2 | -2.449 |
xy | 0.058 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.180 |
0.113 |
0.000 |
y |
0.113 |
5.505 |
0.000 |
z |
0.000 |
0.000 |
1.239 |
<r2> (average value of r
2) Å
2
<r2> |
36.798 |
(<r2>)1/2 |
6.066 |